MMsINC Database Search


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MMsINC code: MMs02216925

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

O(CC)c1ccc(NC=O)cc1

InChI:

InChI=1/C9H11NO2/c1-2-12-9-5-3-8(4-6-9)10-7-11/h3-7H,2H2,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.623 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.86084	SlogP: 1.6536	Reactive groups: 0

Topological Properties
Globularity: 0.0231938	Sterimol/B1: 2.42653	Sterimol/B2: 2.6048	Sterimol/B3: 3.66962
Sterimol/B4: 4.03707	Sterimol/L: 13.3745

Surface and Volume Properties
Accessible surface: 371.798	Positive charged surface: 255.977	Negative charged surface: 115.822	Volume: 165.125
Hydrophobic surface: 258.411	Hydrophilic surface: 113.387

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.